N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 346567
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-11(8-14-9-12(2)19-20-14)18-17(22)15-10-16(23-21-15)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZEERRIJQCFYZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.858433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9204223
• LogD (pH = 7.4): 1.9217294
• Log P: 1.9217476
• 摩尔折射率: 88.17 cm^3
• 极化性: 33.793896 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.79
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5